3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
2.7835 2.9852 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 -1.3454 -1.7763 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4786 -2.0040 0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6672 -1.5757 0.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6835 0.5802 0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1041 1.3634 0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6911 -0.2068 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2307 1.7884 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 -0.0423 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 2.3481 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0235 0.2015 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4292 1.8096 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4986 0.8052 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8501 0.4958 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 -0.4926 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0448 0.2457 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 0.1167 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9569 -0.8715 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9526 0.4246 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7458 -0.5672 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0441 -0.6922 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4925 -1.0683 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9662 -0.5275 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6010 -2.1744 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1450 -0.9630 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0131 -0.6336 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 -1.2737 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6758 0.1203 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0029 2.5669 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0271 1.5465 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4236 -0.6169 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7061 -0.4385 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3703 3.2396 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1834 2.6510 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4482 1.0165 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 -0.7351 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7001 0.5325 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5187 0.8673 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 0.3710 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3660 -1.4007 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3217 -0.8269 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6277 -1.9299 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4043 -3.2241 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6180 -1.1235 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0761 0.4491 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0258 -1.0116 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 25 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 25 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
4.2 InChl
InChI=1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3
4.3 InChlKey
DMJGPASMZSNEAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
